3-Methyl-2-cyclohexen-1-one
| Common Name: |
3-Methyl-2-cyclohexen-1-one |
| IUPAC Name: |
3-methylcyclohex-2-en-1-one |
| Molecular Formula: |
C7H10O |
| SMILES: |
CC1=CC(=O)CCC1 |
| Inchi: |
1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3 |
| Inchi Key: |
IITQJMYAYSNIMI-UHFFFAOYSA-N |
| Cas No: |
1193-18-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
110.15 |
| Mass (g/mol) |
110.073 |
| Molar Refractivity |
33.38 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
21 |
| Boiling Point (°C@760.00mm Hg) |
199.00 to 200.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.315 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.57 |
| LogP |
1.686 |
| iLOGP |
1.75 |
| XLOGP3 |
0.81 |
| WLOGP |
1.69 |
| MLOGP |
1.24 |
| ESOL Log S |
-1.03 |
| ESOL Solubility (mg/ml) |
10.2 |
| ESOL Solubility (mol/l) |
0.093 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.75 |
| Ali Solubility (mg/ml) |
19.6 |
| Ali Solubility (mol/l) |
0.18 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.51 |
| Silicos-IT Solubility (mg/ml) |
3.4 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.40 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.379 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.546 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
